Absolute structure of (3aS,5S,7aS,7bS,9aR,10R,12aR,12bS)-7b-hydroxy-4,4,7a,9a,12a-pentamethyl-10-[(2′R)-6-methylheptan-2-yl]-2,8,9-trioxooctadecahydrobenzo[d]indeno[4,5-b]azepin-5-yl acetate from 62-year-old crystals

The structure of the title compound, C32H51NO6, was determined from 62-year-old crystals at room temperature and refined with 100 K data in a monoclinic (C2) space group. This compound with a triterpenoid structure, now confirmed by this study, played an important role in the determination of the structure of lanosterol. The molecules pack in linear O—H...O hydrogen-bonded chains along the short axis (b), while parallel chains display weak van der Waals interactions that explain the needle-shaped crystal morphology. The structure exhibits disorder of the flexible methylheptane chain at one end of the main molecule with a small void around it. Crystals of the compounds were resistant to data collection for decades with the available cameras and Mo Kα radiation single-crystal diffractometer in our laboratory until a new instrument with Cu Kα radiation operating at 100 K allowed the structure to be solved and refined.

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Sulfathiazolium nitrate monohydrate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536806010312 ◽

2006 ◽

Vol 62 (4) ◽

pp. o1573-o1574

Author(s):

Afroza Banu ◽

G. M. Golzar Hossain

Keyword(s):

Crystal Structure ◽

Nitric Acid ◽

Hydrogen Bonds ◽

Title Compound ◽

Room Temperature ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Compound C ◽

Network Of Hydrogen Bonds ◽

Dilute Nitric Acid

The title compound, C9H10N3O2S2 +·NO3 −·H2O, was obtained from a solution of sulfathiazole in dilute nitric acid at room temperature. The crystal structure is stabilized by a network of hydrogen bonds and van der Waals interactions.

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Determination of the structure of bis(propyldithiocarbamate)nickel(II)

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19901010 ◽

1990 ◽

Vol 55 (4) ◽

pp. 1010-1014 ◽

Cited By ~ 1

Author(s):

Jiří Kameníček ◽

Richard Pastorek ◽

František Březina ◽

Bohumil Kratochvíl ◽

Zdeněk Trávníček

Keyword(s):

Molecular Structure ◽

Title Compound ◽

Crystal And Molecular Structure ◽

Heavy Atom ◽

Unit Cell ◽

Monoclinic Space Group ◽

Planar Configuration ◽

Compound C ◽

Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

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3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536812023641 ◽

2012 ◽

Vol 68 (6) ◽

pp. o1923-o1923

Author(s):

Ju Liu ◽

Zhi-Qiang Cai ◽

Yang Wang ◽

Yu-Li Sang ◽

Li-Feng Xu

Keyword(s):

Dihedral Angle ◽

Title Compound ◽

Phenyl Ring ◽

Crystal Packing ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Compound C ◽

Benzene Rings ◽

Planar Systems

In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo[1,5-a]pyrimidine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichlorophenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluorophenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals interactions. A Cl...Cl interaction of 3.475 (3) Å also occurs.

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Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536807004400 ◽

2007 ◽

Vol 63 (3) ◽

pp. o1145-o1147 ◽

Cited By ~ 1

Author(s):

Alexander S. Lyakhov ◽

Marina V. Zatsepina ◽

Tatiana V. Artamonova ◽

Pavel N. Gaponik ◽

Grigorii I. Koldobskii

Keyword(s):

Hydrogen Bonds ◽

Title Compound ◽

Rotation Axis ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Π Interactions ◽

Compound C

The title compound, C33H28N16S4, prepared by the divergent method, presents a core unit for further synthesis of tetrazole-containing dendrimers. The central C atom lies on a crystallographic twofold rotation axis. π–π Interactions and weak non-classical C—H...N hydrogen bonds are responsible for the formation of layers parallel to the bc plane, with van der Waals interactions between them.

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(S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid

IUCrData ◽

10.1107/s2414314620008974 ◽

2020 ◽

Vol 5 (7) ◽

Author(s):

Kathleen S. Lee ◽

Luke Turner ◽

Cynthia B. Powell ◽

Eric W. Reinheimer

Keyword(s):

Hydrogen Bonding ◽

Title Compound ◽

Phenyl Ring ◽

Room Temperature ◽

Solid Phase ◽

Independent Molecule ◽

Asymmetric Unit ◽

Torsion Angles ◽

Compound C ◽

Independent Molecules

The title compound, C16H14FNO3, was synthesized via solid phase methods; it exhibits monoclinic (P21) symmetry at room temperature. The two independent molecules that comprise the asymmetric unit display distinct torsion angles of 173.2 (2) and 72.6 (2)° along the central sp 3 C—N bond. In the crystal, hydrogen bonding through N—H...O contacts couples the asymmetric unit molecules into pairs that align in layers extending parallel to (100) via additional O—H...O interactions. The phenyl ring of one independent molecule was found to be disordered over two sets of sites in a 0.55 (3):0.45 (3) ratio.

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(2S,3S,4R,4a'R,5R,5a'R,11a'R,12′S,12a'R)-5-(Acetoxymethyl)-2′,2′,10′,10′-tetramethyloctahydro-3H,8′H-spiro[furan-2,7′-[1,3]dioxino[4′,5′:5,6]pyrano[3,2-d][1,3,6]trioxocine]-3,4,12′-triyl triacetate

IUCrData ◽

10.1107/s2414314619009866 ◽

2019 ◽

Vol 4 (7) ◽

Author(s):

H. E. Bollard ◽

M. G. Banwell ◽

J. S. Ward

Keyword(s):

Crystal Structure ◽

Structure Analysis ◽

Absolute Configuration ◽

Title Compound ◽

Resonant Scattering ◽

Crystal Structure Analysis ◽

Compound C ◽

Synthetic Derivative

While the crystal structure analysis of the title compound, C26H38O15, a synthetic derivative of sucrose, was originally reported 40 years ago [Drew et al. (1979). Carbohydr. Res. 71, 35–42], the present work has allowed for the determination of its absolute configuration through the application of resonant scattering techniques.

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An irreversible phase transition in 1-n-butylindeno[2,1-c]pyran-3,9-dione

Acta Crystallographica Section C Crystal Structure Communications ◽

10.1107/s010827011203805x ◽

2012 ◽

Vol 68 (10) ◽

pp. o413-o416 ◽

Cited By ~ 1

Author(s):

Andrei S. Batsanov ◽

Judith A. K. Howard ◽

Na Wu ◽

Zhen Yang ◽

Todd B. Marder

Keyword(s):

Phase Transition ◽

Ambient Temperature ◽

Single Crystal ◽

Title Compound ◽

Room Temperature ◽

Side Chain ◽

Compound C ◽

Planar Conformation ◽

Triclinic Phase ◽

Out Of Plane

At ambient temperature, the title compound, C16H14O3, is triclinic, with then-butyl side chain disordered in an out-of-plane orientation. On cooling below 240 K, it converts into a different triclinic phase with an ordered planar conformation and denser packing, which is retained on warming to room temperature. The transition (occasionally) proceeds from single crystal to single crystal.

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1,4-Bis[2,2-bis(trimethylsilyl)ethenyl]benzene

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536807050398 ◽

2007 ◽

Vol 63 (11) ◽

pp. o4357-o4357

Author(s):

Piotr Pawluć ◽

Bogdan Marciniec ◽

Maciej Kubicki

Keyword(s):

Crystal Structure ◽

Title Compound ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Compound C

The molecules of the title compound, C22H42Si4, are centrosymmetric. van der Waals interactions determine the crystal structure.

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(2R,3S,4S,5R)-4-Hydroxy-3-iodo-5-methyltetrahydro-2-furylmethyl benzoate

Acta Crystallographica Section E Structure Reports Online ◽

10.1107/s1600536800018614 ◽

2000 ◽

Vol 57 (1) ◽

pp. o58-o60

Author(s):

Sean P. Bew ◽

Mark E. Light ◽

Michael B. Hursthouse ◽

David W. Knight ◽

Robert J. Middleton

Keyword(s):

Crystal Structure ◽

Hydrogen Bonding ◽

Structure Determination ◽

Title Compound ◽

Crystal Structure Determination ◽

Intermolecular Hydrogen Bonding ◽

Compound C ◽

Relative Stereochemistry

The crystal structure determination of the title compound, C13H15IO4, has allowed the relative stereochemistry between the tetrasubstituted C atoms on the tetrahydrofuran moiety to be confirmed. The title compound is a precursor of the ionophoric antibiotic Aplasmomycin. The compound is involved in both intra- and intermolecular hydrogen bonding, the latter link the molecules into chains running along thebaxis.

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